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

C10H13BrClN3S — CID 80612431

IUPAC5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine
SMILESClc1ncc(Br)c(NCC2CCCCS2)n1
InChIInChI=1S/C10H13BrClN3S/c11-8-6-14-10(12)15-9(8)13-5-7-3-1-2-4-16-7/h6-7H,1-5H2,(H,13,14,15)
InChIKeyVQCMPPIELPSGKG-UHFFFAOYSA-N
MW322.66 g/mol
LogP3.59
Rot. Bonds3

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

5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine (PubChem CID 80612431) has the molecular formula C10H13BrClN3S and a molecular weight of 322.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine
PubChem CID80612431
Molecular FormulaC10H13BrClN3S
Molecular Weight322.66 g/mol
Exact Mass320.97
IUPAC Name5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine
SMILESClc1ncc(Br)c(NCC2CCCCS2)n1
InChIInChI=1S/C10H13BrClN3S/c11-8-6-14-10(12)15-9(8)13-5-7-3-1-2-4-16-7/h6-7H,1-5H2,(H,13,14,15)
InChIKeyVQCMPPIELPSGKG-UHFFFAOYSA-N
XLogP3.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine (CID 80612431) is 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine is Clc1ncc(Br)c(NCC2CCCCS2)n1.
What is the InChIKey of 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is VQCMPPIELPSGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3S/c11-8-6-14-10(12)15-9(8)13-5-7-3-1-2-4-16-7/h6-7H,1-5H2,(H,13,14,15).
What are the key properties of 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine?
5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 322.66 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(thian-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 80612431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).