4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine

C35H42N8O — CID 161021677

IUPAC4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
SMILESCC1(C)CC=C(c2nc(N)ncc2-c2ccncc2O)CC1.Cc1cnccc1-c1cnc(N)nc1C1=CCC(C)(C)CC1
InChIInChI=1S/C18H22N4.C17H20N4O/c1-12-10-20-9-6-14(12)15-11-21-17(19)22-16(15)13-4-7-18(2,3)8-5-13;1-17(2)6-3-11(4-7-17)15-13(9-20-16(18)21-15)12-5-8-19-10-14(12)22/h4,6,9-11H,5,7-8H2,1-3H3,(H2,19,21,22);3,5,8-10,22H,4,6-7H2,1-2H3,(H2,18,20,21)
InChIKeyTYLNMHZZYDKUIE-UHFFFAOYSA-N
MW590.78 g/mol
LogP7.44
Rot. Bonds4

About 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine

4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine (PubChem CID 161021677) has the molecular formula C35H42N8O and a molecular weight of 590.78 g/mol. Its IUPAC name is 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
PubChem CID161021677
Molecular FormulaC35H42N8O
Molecular Weight590.78 g/mol
Exact Mass590.35
IUPAC Name4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
SMILESCC1(C)CC=C(c2nc(N)ncc2-c2ccncc2O)CC1.Cc1cnccc1-c1cnc(N)nc1C1=CCC(C)(C)CC1
InChIInChI=1S/C18H22N4.C17H20N4O/c1-12-10-20-9-6-14(12)15-11-21-17(19)22-16(15)13-4-7-18(2,3)8-5-13;1-17(2)6-3-11(4-7-17)15-13(9-20-16(18)21-15)12-5-8-19-10-14(12)22/h4,6,9-11H,5,7-8H2,1-3H3,(H2,19,21,22);3,5,8-10,22H,4,6-7H2,1-2H3,(H2,18,20,21)
InChIKeyTYLNMHZZYDKUIE-UHFFFAOYSA-N
XLogP7.44
TPSA149.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine (CID 161021677) is 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine is CC1(C)CC=C(c2nc(N)ncc2-c2ccncc2O)CC1.Cc1cnccc1-c1cnc(N)nc1C1=CCC(C)(C)CC1.
What is the InChIKey of 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine?
The InChIKey is TYLNMHZZYDKUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4.C17H20N4O/c1-12-10-20-9-6-14(12)15-11-21-17(19)22-16(15)13-4-7-18(2,3)8-5-13;1-17(2)6-3-11(4-7-17)15-13(9-20-16(18)21-15)12-5-8-19-10-14(12)22/h4,6,9-11H,5,7-8H2,1-3H3,(H2,19,21,22);3,5,8-10,22H,4,6-7H2,1-2H3,(H2,18,20,21).
What are the key properties of 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine?
4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine has a molecular weight of 590.78 g/mol, XLogP of 7.44, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 161021677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).