[2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone

C18H22N4O2 — CID 5329596

IUPAC[2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone
SMILESNc1nc(N)c(C(=O)c2ccccc2)c(OCC2CCCCC2)n1
InChIInChI=1S/C18H22N4O2/c19-16-14(15(23)13-9-5-2-6-10-13)17(22-18(20)21-16)24-11-12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H4,19,20,21,22)
InChIKeyBSZYWCVHKOGYIH-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.83
Rot. Bonds5

About [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone

[2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone (PubChem CID 5329596) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone
PubChem CID5329596
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone
SMILESNc1nc(N)c(C(=O)c2ccccc2)c(OCC2CCCCC2)n1
InChIInChI=1S/C18H22N4O2/c19-16-14(15(23)13-9-5-2-6-10-13)17(22-18(20)21-16)24-11-12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H4,19,20,21,22)
InChIKeyBSZYWCVHKOGYIH-UHFFFAOYSA-N
XLogP2.83
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone (CID 5329596) is [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone is Nc1nc(N)c(C(=O)c2ccccc2)c(OCC2CCCCC2)n1.
What is the InChIKey of [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone?
The InChIKey is BSZYWCVHKOGYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-16-14(15(23)13-9-5-2-6-10-13)17(22-18(20)21-16)24-11-12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H4,19,20,21,22).
What are the key properties of [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone?
[2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone has a molecular weight of 326.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-6-(cyclohexylmethoxy)pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 5329596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).