2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine

C23H30N4 — CID 46225995

IUPAC2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2ccccc2)nc(NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C23H30N4/c1-16-7-21(24-14-17-5-3-2-4-6-17)27-22(26-16)25-15-23-11-18-8-19(12-23)10-20(9-18)13-23/h2-7,18-20H,8-15H2,1H3,(H2,24,25,26,27)
InChIKeyHHKFAUGBSYEZCU-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.03
Rot. Bonds6

About 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine

2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine (PubChem CID 46225995) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine
PubChem CID46225995
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC Name2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2ccccc2)nc(NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C23H30N4/c1-16-7-21(24-14-17-5-3-2-4-6-17)27-22(26-16)25-15-23-11-18-8-19(12-23)10-20(9-18)13-23/h2-7,18-20H,8-15H2,1H3,(H2,24,25,26,27)
InChIKeyHHKFAUGBSYEZCU-UHFFFAOYSA-N
XLogP5.03
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N2,N4-Dibenzylquinazoline-2,4-diamine
CID 676352
5-Phenyl-6-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 9814965
2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
4-Amino-2,6-diphenylpyrimidine
CID 619020
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
5-(4-Tert-butylphenyl)-6-ethylpyrimidine-2,4-diamine
CID 10945514
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
4-N-benzyl-2-N-phenylquinazoline-2,4-diamine
CID 805487
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine (CID 46225995) is 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine is Cc1cc(NCc2ccccc2)nc(NCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is HHKFAUGBSYEZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4/c1-16-7-21(24-14-17-5-3-2-4-6-17)27-22(26-16)25-15-23-11-18-8-19(12-23)10-20(9-18)13-23/h2-7,18-20H,8-15H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine?
2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 362.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-adamantylmethyl)-4-N-benzyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 46225995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).