N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide

C22H31N5O2 — CID 109324675

IUPACN-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(C)nc(NCC3CCCO3)n2)c(C)c1
InChIInChI=1S/C22H31N5O2/c1-5-27(6-2)17-9-10-19(15(3)12-17)25-21(28)20-13-16(4)24-22(26-20)23-14-18-8-7-11-29-18/h9-10,12-13,18H,5-8,11,14H2,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyNQVMGPROTGHOQW-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.78
Rot. Bonds8

About N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide

N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide (PubChem CID 109324675) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
PubChem CID109324675
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(C)nc(NCC3CCCO3)n2)c(C)c1
InChIInChI=1S/C22H31N5O2/c1-5-27(6-2)17-9-10-19(15(3)12-17)25-21(28)20-13-16(4)24-22(26-20)23-14-18-8-7-11-29-18/h9-10,12-13,18H,5-8,11,14H2,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyNQVMGPROTGHOQW-UHFFFAOYSA-N
XLogP3.78
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109324607
N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109319048
2-(cyclohexylamino)-N-[4-(diethylamino)-2-methylphenyl]-6-methylpyrimidine-4-carboxamide
CID 109322767
N-(2,6-dichlorophenyl)-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109324672
N-[4-(diethylamino)-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109325003
N-cyclopentyl-2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidine-4-carboxamide
CID 109322269
1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133622
N-[(2-chlorophenyl)methyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109324545
N-(4-chloro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252602
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]pyrimidine-4-carboxamide
CID 109295704
6-methyl-2-[(4-methylphenyl)methylamino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109324696
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109324560

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide (CID 109324675) is N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cc(C)nc(NCC3CCCO3)n2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The InChIKey is NQVMGPROTGHOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-27(6-2)17-9-10-19(15(3)12-17)25-21(28)20-13-16(4)24-22(26-20)23-14-18-8-7-11-29-18/h9-10,12-13,18H,5-8,11,14H2,1-4H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109324675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).