2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine

C10H13ClFN3S — CID 80612592

IUPAC2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCC1CCCCS1
InChIInChI=1S/C10H13ClFN3S/c11-10-14-6-8(12)9(15-10)13-5-7-3-1-2-4-16-7/h6-7H,1-5H2,(H,13,14,15)
InChIKeyBFHZGAKUQKEKNU-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.97
Rot. Bonds3

About 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine

2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine (PubChem CID 80612592) has the molecular formula C10H13ClFN3S and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine
PubChem CID80612592
Molecular FormulaC10H13ClFN3S
Molecular Weight261.75 g/mol
Exact Mass261.05
IUPAC Name2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCC1CCCCS1
InChIInChI=1S/C10H13ClFN3S/c11-10-14-6-8(12)9(15-10)13-5-7-3-1-2-4-16-7/h6-7H,1-5H2,(H,13,14,15)
InChIKeyBFHZGAKUQKEKNU-UHFFFAOYSA-N
XLogP2.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine (CID 80612592) is 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine is Fc1cnc(Cl)nc1NCC1CCCCS1.
What is the InChIKey of 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is BFHZGAKUQKEKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3S/c11-10-14-6-8(12)9(15-10)13-5-7-3-1-2-4-16-7/h6-7H,1-5H2,(H,13,14,15).
What are the key properties of 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 261.75 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(thian-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 80612592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).