tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate

C29H41N5O3 — CID 25182919

IUPACtert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C29H41N5O3/c1-29(2,3)37-27(35)19-33(4)17-21-12-14-23(15-13-21)32-28(36)25-16-26(31-20-30-25)34(18-22-10-11-22)24-8-6-5-7-9-24/h12-16,20,22,24H,5-11,17-19H2,1-4H3,(H,32,36)
InChIKeyBFORXVSNYUENMT-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.05
Rot. Bonds10

About tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate

tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate (PubChem CID 25182919) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate
PubChem CID25182919
Molecular FormulaC29H41N5O3
Molecular Weight507.68 g/mol
Exact Mass507.32
IUPAC Nametert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C29H41N5O3/c1-29(2,3)37-27(35)19-33(4)17-21-12-14-23(15-13-21)32-28(36)25-16-26(31-20-30-25)34(18-22-10-11-22)24-8-6-5-7-9-24/h12-16,20,22,24H,5-11,17-19H2,1-4H3,(H,32,36)
InChIKeyBFORXVSNYUENMT-UHFFFAOYSA-N
XLogP5.05
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate with MolForge

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Related Compounds

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CID 25182921
CID 25182921
CID 25182923
CID 25182923
CID 25182925
CID 25182925
CID 25182926
CID 25182926
CID 145998142
CID 145998142
CID 147722603
CID 147722603
CID 148085953
CID 148085953
CID 148619984
CID 148619984
CID 149254263
CID 149254263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate (CID 25182919) is tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate?
The InChIKey is BFORXVSNYUENMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-29(2,3)37-27(35)19-33(4)17-21-12-14-23(15-13-21)32-28(36)25-16-26(31-20-30-25)34(18-22-10-11-22)24-8-6-5-7-9-24/h12-16,20,22,24H,5-11,17-19H2,1-4H3,(H,32,36).
What are the key properties of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate?
tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate has a molecular weight of 507.68 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 25182919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).