4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

C17H24N6 — CID 90716081

IUPAC4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILESCN[C@@H]1CCN(c2cc(Nc3cccc(C)c3C)nc(N)n2)C1
InChIInChI=1S/C17H24N6/c1-11-5-4-6-14(12(11)2)20-15-9-16(22-17(18)21-15)23-8-7-13(10-23)19-3/h4-6,9,13,19H,7-8,10H2,1-3H3,(H3,18,20,21,22)/t13-/m1/s1
InChIKeyLBAUFRHORBZHEL-CYBMUJFWSA-N
MW312.42 g/mol
LogP2.22
Rot. Bonds4

About 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 90716081) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
PubChem CID90716081
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILESCN[C@@H]1CCN(c2cc(Nc3cccc(C)c3C)nc(N)n2)C1
InChIInChI=1S/C17H24N6/c1-11-5-4-6-14(12(11)2)20-15-9-16(22-17(18)21-15)23-8-7-13(10-23)19-3/h4-6,9,13,19H,7-8,10H2,1-3H3,(H3,18,20,21,22)/t13-/m1/s1
InChIKeyLBAUFRHORBZHEL-CYBMUJFWSA-N
XLogP2.22
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine (CID 90716081) is 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine is CN[C@@H]1CCN(c2cc(Nc3cccc(C)c3C)nc(N)n2)C1.
What is the InChIKey of 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is LBAUFRHORBZHEL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N6/c1-11-5-4-6-14(12(11)2)20-15-9-16(22-17(18)21-15)23-8-7-13(10-23)19-3/h4-6,9,13,19H,7-8,10H2,1-3H3,(H3,18,20,21,22)/t13-/m1/s1.
What are the key properties of 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 312.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90716081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).