1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol

C15H25ClN4O — CID 80826151

IUPAC1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCCNc1ncc(Cl)c(NCC2(O)CCC(C)(C)CC2)n1
InChIInChI=1S/C15H25ClN4O/c1-4-17-13-18-9-11(16)12(20-13)19-10-15(21)7-5-14(2,3)6-8-15/h9,21H,4-8,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyQOUJSVDATNWNHB-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.31
Rot. Bonds5

About 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol

1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 80826151) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID80826151
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCCNc1ncc(Cl)c(NCC2(O)CCC(C)(C)CC2)n1
InChIInChI=1S/C15H25ClN4O/c1-4-17-13-18-9-11(16)12(20-13)19-10-15(21)7-5-14(2,3)6-8-15/h9,21H,4-8,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyQOUJSVDATNWNHB-UHFFFAOYSA-N
XLogP3.31
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 80826151) is 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol is CCNc1ncc(Cl)c(NCC2(O)CCC(C)(C)CC2)n1.
What is the InChIKey of 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is QOUJSVDATNWNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-4-17-13-18-9-11(16)12(20-13)19-10-15(21)7-5-14(2,3)6-8-15/h9,21H,4-8,10H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 312.85 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 80826151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).