1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine

C10H14ClFN4 — CID 88544926

IUPAC1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-2-6(13)4-7/h5-7H,1-4,13H2,(H,14,15,16)
InChIKeyBJESDUDDDWYDHV-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.95
Rot. Bonds2

About 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine

1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine (PubChem CID 88544926) has the molecular formula C10H14ClFN4 and a molecular weight of 244.70 g/mol. Its IUPAC name is 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
PubChem CID88544926
Molecular FormulaC10H14ClFN4
Molecular Weight244.70 g/mol
Exact Mass244.09
IUPAC Name1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-2-6(13)4-7/h5-7H,1-4,13H2,(H,14,15,16)
InChIKeyBJESDUDDDWYDHV-UHFFFAOYSA-N
XLogP1.95
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine (CID 88544926) is 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine is NC1CCCC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine?
The InChIKey is BJESDUDDDWYDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-2-6(13)4-7/h5-7H,1-4,13H2,(H,14,15,16).
What are the key properties of 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine?
1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine has a molecular weight of 244.70 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 88544926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).