5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine

C22H32N6O — CID 167267173

IUPAC5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C3CCN(CC4CCCCC4)CC3)c(N)n2)ccn1
InChIInChI=1S/C22H32N6O/c1-29-20-13-18(7-10-24-20)26-22-25-14-19(21(23)27-22)17-8-11-28(12-9-17)15-16-5-3-2-4-6-16/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H3,23,24,25,26,27)
InChIKeyRKNXBAZKWDANSR-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.97
Rot. Bonds6

About 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine

5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 167267173) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine
PubChem CID167267173
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C3CCN(CC4CCCCC4)CC3)c(N)n2)ccn1
InChIInChI=1S/C22H32N6O/c1-29-20-13-18(7-10-24-20)26-22-25-14-19(21(23)27-22)17-8-11-28(12-9-17)15-16-5-3-2-4-6-16/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H3,23,24,25,26,27)
InChIKeyRKNXBAZKWDANSR-UHFFFAOYSA-N
XLogP3.97
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine (CID 167267173) is 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(C3CCN(CC4CCCCC4)CC3)c(N)n2)ccn1.
What is the InChIKey of 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is RKNXBAZKWDANSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-29-20-13-18(7-10-24-20)26-22-25-14-19(21(23)27-22)17-8-11-28(12-9-17)15-16-5-3-2-4-6-16/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine?
5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 396.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167267173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).