4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

C17H21ClN4O2 — CID 126452160

IUPAC4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cl)cc1CN(C)c1cc([C@@H]2CCOC2)nc(N)n1
InChIInChI=1S/C17H21ClN4O2/c1-22(9-12-7-13(18)3-4-15(12)23-2)16-8-14(20-17(19)21-16)11-5-6-24-10-11/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyGYYPDCMTYBBIJN-LLVKDONJSA-N
MW348.83 g/mol
LogP2.86
Rot. Bonds5

About 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 126452160) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID126452160
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cl)cc1CN(C)c1cc([C@@H]2CCOC2)nc(N)n1
InChIInChI=1S/C17H21ClN4O2/c1-22(9-12-7-13(18)3-4-15(12)23-2)16-8-14(20-17(19)21-16)11-5-6-24-10-11/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyGYYPDCMTYBBIJN-LLVKDONJSA-N
XLogP2.86
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126453900
4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126431641
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
6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride
CID 154902027
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
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-6-[(3R)-piperidin-3-yl]pyrimidin-4-amine
CID 95207906
4-N-methyl-6-(oxolan-3-yl)-4-N-(3-pyrazol-1-ylpropyl)pyrimidine-2,4-diamine
CID 119070495
4-N-methyl-4-N-[2-(1-methylpyrazol-4-yl)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 125176371
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[(3R)-oxan-3-yl]methanamine
CID 124548892

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 126452160) is 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is COc1ccc(Cl)cc1CN(C)c1cc([C@@H]2CCOC2)nc(N)n1.
What is the InChIKey of 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is GYYPDCMTYBBIJN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-22(9-12-7-13(18)3-4-15(12)23-2)16-8-14(20-17(19)21-16)11-5-6-24-10-11/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,19,20,21)/t11-/m1/s1.
What are the key properties of 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 348.83 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126452160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).