4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

C17H19ClN6O — CID 126431641

IUPAC4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCN(Cc1nc2ccc(Cl)cc2[nH]1)c1cc([C@@H]2CCOC2)nc(N)n1
InChIInChI=1S/C17H19ClN6O/c1-24(8-15-20-12-3-2-11(18)6-14(12)21-15)16-7-13(22-17(19)23-16)10-4-5-25-9-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,20,21)(H2,19,22,23)/t10-/m1/s1
InChIKeyFCSAWKUEVLZNBG-SNVBAGLBSA-N
MW358.83 g/mol
LogP2.73
Rot. Bonds4

About 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 126431641) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID126431641
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCN(Cc1nc2ccc(Cl)cc2[nH]1)c1cc([C@@H]2CCOC2)nc(N)n1
InChIInChI=1S/C17H19ClN6O/c1-24(8-15-20-12-3-2-11(18)6-14(12)21-15)16-7-13(22-17(19)23-16)10-4-5-25-9-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,20,21)(H2,19,22,23)/t10-/m1/s1
InChIKeyFCSAWKUEVLZNBG-SNVBAGLBSA-N
XLogP2.73
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-amino-6-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91771582
4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126452160
4-N-[(2-chlorophenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126453900
4-N-benzyl-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126423761
4-N-(2-aminoethyl)-4-N-methyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine
CID 53378714
2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]ethanamine
CID 99951577
2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine
CID 82731856
4-N-methyl-6-[(3R)-oxolan-3-yl]-4-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 126431503
4-N-methyl-6-[(3S)-oxolan-3-yl]-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 126430763
4-N-benzyl-4-N-[2-(dimethylamino)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126443450
6-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrazine-2-carboxylic acid
CID 134703059
4-N-methyl-6-(oxolan-3-yl)-4-N-(3-pyrazol-1-ylpropyl)pyrimidine-2,4-diamine
CID 119070495

Frequently Asked Questions

What is the IUPAC name of 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 126431641) is 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is CN(Cc1nc2ccc(Cl)cc2[nH]1)c1cc([C@@H]2CCOC2)nc(N)n1.
What is the InChIKey of 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is FCSAWKUEVLZNBG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-24(8-15-20-12-3-2-11(18)6-14(12)21-15)16-7-13(22-17(19)23-16)10-4-5-25-9-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,20,21)(H2,19,22,23)/t10-/m1/s1.
What are the key properties of 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 358.83 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126431641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).