5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol

C21H31ClN4O3 — CID 171660840

IUPAC5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol
SMILESCCCC(CC)Oc1cc(-c2nc(N)ncc2Cl)cc(C)n1.OC1CCCOC1
InChIInChI=1S/C16H21ClN4O.C5H10O2/c1-4-6-12(5-2)22-14-8-11(7-10(3)20-14)15-13(17)9-19-16(18)21-15;6-5-2-1-3-7-4-5/h7-9,12H,4-6H2,1-3H3,(H2,18,19,21);5-6H,1-4H2
InChIKeyDCFVZPNDMITJDF-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.20
Rot. Bonds6

About 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol

5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol (PubChem CID 171660840) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol.

Molecular Properties

Compound Name5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol
PubChem CID171660840
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol
SMILESCCCC(CC)Oc1cc(-c2nc(N)ncc2Cl)cc(C)n1.OC1CCCOC1
InChIInChI=1S/C16H21ClN4O.C5H10O2/c1-4-6-12(5-2)22-14-8-11(7-10(3)20-14)15-13(17)9-19-16(18)21-15;6-5-2-1-3-7-4-5/h7-9,12H,4-6H2,1-3H3,(H2,18,19,21);5-6H,1-4H2
InChIKeyDCFVZPNDMITJDF-UHFFFAOYSA-N
XLogP4.20
TPSA103.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol?
The IUPAC name of 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol (CID 171660840) is 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol.
What is the SMILES notation for 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol?
The canonical SMILES for 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol is CCCC(CC)Oc1cc(-c2nc(N)ncc2Cl)cc(C)n1.OC1CCCOC1.
What is the InChIKey of 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol?
The InChIKey is DCFVZPNDMITJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O.C5H10O2/c1-4-6-12(5-2)22-14-8-11(7-10(3)20-14)15-13(17)9-19-16(18)21-15;6-5-2-1-3-7-4-5/h7-9,12H,4-6H2,1-3H3,(H2,18,19,21);5-6H,1-4H2.
What are the key properties of 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol?
5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol has a molecular weight of 422.96 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-hexan-3-yloxy-6-methyl-4-pyridinyl)pyrimidin-2-amine;oxan-3-ol is sourced from PubChem (CID 171660840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).