4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine

C13H22ClFN4 — CID 123182634

IUPAC4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine
SMILESCC(C)CC(CC(C)(C)N)Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H22ClFN4/c1-8(2)5-9(6-13(3,4)16)18-11-10(15)7-17-12(14)19-11/h7-9H,5-6,16H2,1-4H3,(H,17,18,19)
InChIKeyHUUDPRKZYBQEAQ-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.22
Rot. Bonds6

About 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine

4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine (PubChem CID 123182634) has the molecular formula C13H22ClFN4 and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine
PubChem CID123182634
Molecular FormulaC13H22ClFN4
Molecular Weight288.80 g/mol
Exact Mass288.15
IUPAC Name4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine
SMILESCC(C)CC(CC(C)(C)N)Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H22ClFN4/c1-8(2)5-9(6-13(3,4)16)18-11-10(15)7-17-12(14)19-11/h7-9H,5-6,16H2,1-4H3,(H,17,18,19)
InChIKeyHUUDPRKZYBQEAQ-UHFFFAOYSA-N
XLogP3.22
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine?
The IUPAC name of 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine (CID 123182634) is 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine?
The canonical SMILES for 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine is CC(C)CC(CC(C)(C)N)Nc1nc(Cl)ncc1F.
What is the InChIKey of 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine?
The InChIKey is HUUDPRKZYBQEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClFN4/c1-8(2)5-9(6-13(3,4)16)18-11-10(15)7-17-12(14)19-11/h7-9H,5-6,16H2,1-4H3,(H,17,18,19).
What are the key properties of 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine?
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine has a molecular weight of 288.80 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylheptane-2,4-diamine is sourced from PubChem (CID 123182634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).