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

C15H25FN4O — CID 80827175

IUPAC1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCCNc1ncc(F)c(NCC2(O)CCC(C)(C)CC2)n1
InChIInChI=1S/C15H25FN4O/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)
InChIKeyCYACXKBJLIAQKC-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.79
Rot. Bonds5

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

1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 80827175) has the molecular formula C15H25FN4O and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID80827175
Molecular FormulaC15H25FN4O
Molecular Weight296.39 g/mol
Exact Mass296.20
IUPAC Name1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCCNc1ncc(F)c(NCC2(O)CCC(C)(C)CC2)n1
InChIInChI=1S/C15H25FN4O/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)
InChIKeyCYACXKBJLIAQKC-UHFFFAOYSA-N
XLogP2.79
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 80827175) is 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol is CCNc1ncc(F)c(NCC2(O)CCC(C)(C)CC2)n1.
What is the InChIKey of 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is CYACXKBJLIAQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O/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-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 296.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 80827175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).