tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate

C25H31N5O2 — CID 146225357

IUPACtert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate
SMILESCc1ccc(Nc2cc(N(CN(C)Cc3ccccc3)C(=O)OC(C)(C)C)ncn2)cc1
InChIInChI=1S/C25H31N5O2/c1-19-11-13-21(14-12-19)28-22-15-23(27-17-26-22)30(24(31)32-25(2,3)4)18-29(5)16-20-9-7-6-8-10-20/h6-15,17H,16,18H2,1-5H3,(H,26,27,28)
InChIKeyAKYVRCWGLPFKFV-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate

tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate (PubChem CID 146225357) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate
PubChem CID146225357
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Nametert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate
SMILESCc1ccc(Nc2cc(N(CN(C)Cc3ccccc3)C(=O)OC(C)(C)C)ncn2)cc1
InChIInChI=1S/C25H31N5O2/c1-19-11-13-21(14-12-19)28-22-15-23(27-17-26-22)30(24(31)32-25(2,3)4)18-29(5)16-20-9-7-6-8-10-20/h6-15,17H,16,18H2,1-5H3,(H,26,27,28)
InChIKeyAKYVRCWGLPFKFV-UHFFFAOYSA-N
XLogP5.36
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-N-benzyl-4-N-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112859473
tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122425079
N-benzyl-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109346679
N-benzyl-6-(4-fluoroanilino)-N-methylpyrimidine-4-carboxamide
CID 109347946
6-[benzyl(ethyl)amino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109349416
6-(4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355799
6-N-(4-ethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112864985
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
N-benzyl-N-methyl-5-(4-methylanilino)pyrazine-2-carboxamide
CID 109281071
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
N-[4-[[6-(2-phenylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112861123
4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 112860551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate (CID 146225357) is tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate is Cc1ccc(Nc2cc(N(CN(C)Cc3ccccc3)C(=O)OC(C)(C)C)ncn2)cc1.
What is the InChIKey of tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate?
The InChIKey is AKYVRCWGLPFKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-19-11-13-21(14-12-19)28-22-15-23(27-17-26-22)30(24(31)32-25(2,3)4)18-29(5)16-20-9-7-6-8-10-20/h6-15,17H,16,18H2,1-5H3,(H,26,27,28).
What are the key properties of tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate?
tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate has a molecular weight of 433.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[benzyl(methyl)amino]methyl]-N-[6-(4-methylanilino)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 146225357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).