2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine

C12H19ClFN3 — CID 102907374

IUPAC2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine
SMILESCC(C)C(CNc1nc(Cl)ncc1F)C(C)C
InChIInChI=1S/C12H19ClFN3/c1-7(2)9(8(3)4)5-15-11-10(14)6-16-12(13)17-11/h6-9H,5H2,1-4H3,(H,15,16,17)
InChIKeyWXPHHTKSACNHPV-UHFFFAOYSA-N
MW259.76 g/mol
LogP3.61
Rot. Bonds5

About 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine

2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine (PubChem CID 102907374) has the molecular formula C12H19ClFN3 and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine
PubChem CID102907374
Molecular FormulaC12H19ClFN3
Molecular Weight259.76 g/mol
Exact Mass259.13
IUPAC Name2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine
SMILESCC(C)C(CNc1nc(Cl)ncc1F)C(C)C
InChIInChI=1S/C12H19ClFN3/c1-7(2)9(8(3)4)5-15-11-10(14)6-16-12(13)17-11/h6-9H,5H2,1-4H3,(H,15,16,17)
InChIKeyWXPHHTKSACNHPV-UHFFFAOYSA-N
XLogP3.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine (CID 102907374) is 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine is CC(C)C(CNc1nc(Cl)ncc1F)C(C)C.
What is the InChIKey of 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine?
The InChIKey is WXPHHTKSACNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClFN3/c1-7(2)9(8(3)4)5-15-11-10(14)6-16-12(13)17-11/h6-9H,5H2,1-4H3,(H,15,16,17).
What are the key properties of 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine?
2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine has a molecular weight of 259.76 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine is sourced from PubChem (CID 102907374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).