6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine

C22H27N7 — CID 90189443

IUPAC6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(NCC3CCCN(c4ncccn4)C3)nc(N)n2)c1C
InChIInChI=1S/C22H27N7/c1-15-6-3-8-18(16(15)2)19-12-20(28-21(23)27-19)26-13-17-7-4-11-29(14-17)22-24-9-5-10-25-22/h3,5-6,8-10,12,17H,4,7,11,13-14H2,1-2H3,(H3,23,26,27,28)
InChIKeyLRRASEHDPUDXIH-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.46
Rot. Bonds5

About 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine

6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 90189443) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine
PubChem CID90189443
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(NCC3CCCN(c4ncccn4)C3)nc(N)n2)c1C
InChIInChI=1S/C22H27N7/c1-15-6-3-8-18(16(15)2)19-12-20(28-21(23)27-19)26-13-17-7-4-11-29(14-17)22-24-9-5-10-25-22/h3,5-6,8-10,12,17H,4,7,11,13-14H2,1-2H3,(H3,23,26,27,28)
InChIKeyLRRASEHDPUDXIH-UHFFFAOYSA-N
XLogP3.46
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine (CID 90189443) is 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine is Cc1cccc(-c2cc(NCC3CCCN(c4ncccn4)C3)nc(N)n2)c1C.
What is the InChIKey of 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is LRRASEHDPUDXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-15-6-3-8-18(16(15)2)19-12-20(28-21(23)27-19)26-13-17-7-4-11-29(14-17)22-24-9-5-10-25-22/h3,5-6,8-10,12,17H,4,7,11,13-14H2,1-2H3,(H3,23,26,27,28).
What are the key properties of 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine?
6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 389.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenyl)-4-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90189443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).