4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide

C24H29N5O2 — CID 53336289

IUPAC4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCOc1ccc(CNC(=O)c2cnc(N(Cc3ccccc3)C(C)C)nc2N)cc1
InChIInChI=1S/C24H29N5O2/c1-4-31-20-12-10-18(11-13-20)14-26-23(30)21-15-27-24(28-22(21)25)29(17(2)3)16-19-8-6-5-7-9-19/h5-13,15,17H,4,14,16H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyBZMOMXNYBLPCKE-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.80
Rot. Bonds9

About 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide

4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 53336289) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID53336289
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCOc1ccc(CNC(=O)c2cnc(N(Cc3ccccc3)C(C)C)nc2N)cc1
InChIInChI=1S/C24H29N5O2/c1-4-31-20-12-10-18(11-13-20)14-26-23(30)21-15-27-24(28-22(21)25)29(17(2)3)16-19-8-6-5-7-9-19/h5-13,15,17H,4,14,16H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyBZMOMXNYBLPCKE-UHFFFAOYSA-N
XLogP3.80
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257599
2-[benzyl(propan-2-yl)amino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304614
5-[benzyl(propan-2-yl)amino]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282403
2-amino-N-[(4-ethoxyphenyl)methyl]pyridine-3-carboxamide
CID 53334708
ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 53143945
4-amino-N-benzyl-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 83567447
2-[benzyl(propan-2-yl)amino]-N-propylpyrimidine-5-carboxamide
CID 109246544
2-[benzyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109256748
5-[benzyl(propan-2-yl)amino]-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109239762
2-N-benzyl-2-N-propan-2-ylpyrimidine-2,5-diamine
CID 61145774
N-benzyl-6-[benzyl(propan-2-yl)amino]pyridazine-3-carboxamide
CID 109117885
2-amino-N-benzyl-4-methylpyrimidine-5-carboxamide
CID 1487920

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide (CID 53336289) is 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide is CCOc1ccc(CNC(=O)c2cnc(N(Cc3ccccc3)C(C)C)nc2N)cc1.
What is the InChIKey of 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is BZMOMXNYBLPCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-4-31-20-12-10-18(11-13-20)14-26-23(30)21-15-27-24(28-22(21)25)29(17(2)3)16-19-8-6-5-7-9-19/h5-13,15,17H,4,14,16H2,1-3H3,(H,26,30)(H2,25,27,28).
What are the key properties of 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide?
4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53336289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).