[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C32H41N5O7 — CID 135186920

IUPAC[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1cccc(CN(C)Cc2cc(N(C(=O)OC(C)(C)C)c3ccc(C)cc3)nc(N(C(=O)O)C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C32H41N5O7/c1-21-13-15-24(16-14-21)36(29(40)43-31(2,3)4)26-18-23(20-35(8)19-22-11-10-12-25(17-22)42-9)33-27(34-26)37(28(38)39)30(41)44-32(5,6)7/h10-18H,19-20H2,1-9H3,(H,38,39)
InChIKeyYLYRFUPOTBOCSI-UHFFFAOYSA-N
MW607.71 g/mol
LogP6.92
Rot. Bonds8

About [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 135186920) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID135186920
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Name[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1cccc(CN(C)Cc2cc(N(C(=O)OC(C)(C)C)c3ccc(C)cc3)nc(N(C(=O)O)C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C32H41N5O7/c1-21-13-15-24(16-14-21)36(29(40)43-31(2,3)4)26-18-23(20-35(8)19-22-11-10-12-25(17-22)42-9)33-27(34-26)37(28(38)39)30(41)44-32(5,6)7/h10-18H,19-20H2,1-9H3,(H,38,39)
InChIKeyYLYRFUPOTBOCSI-UHFFFAOYSA-N
XLogP6.92
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate
CID 142393956
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate
CID 142394012
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
1-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]methanamine
CID 171328466
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
methyl 3-[(3-methoxyphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620273
2-[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8780612
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
2-[(3-methoxyphenyl)methyl-methylamino]-N-[(4-methylphenyl)methyl]acetamide;oxalic acid
CID 24761813
dimethylamino-[(3-methoxyphenyl)methyl]carbamic acid
CID 90758333
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 135186920) is [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COc1cccc(CN(C)Cc2cc(N(C(=O)OC(C)(C)C)c3ccc(C)cc3)nc(N(C(=O)O)C(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is YLYRFUPOTBOCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-21-13-15-24(16-14-21)36(29(40)43-31(2,3)4)26-18-23(20-35(8)19-22-11-10-12-25(17-22)42-9)33-27(34-26)37(28(38)39)30(41)44-32(5,6)7/h10-18H,19-20H2,1-9H3,(H,38,39).
What are the key properties of [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 607.71 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 135186920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).