N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide

C11H15ClN4OS — CID 166810701

IUPACN-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide
SMILESCNc1cnc(Cl)nc1N(C=O)C1CCSCC1
InChIInChI=1S/C11H15ClN4OS/c1-13-9-6-14-11(12)15-10(9)16(7-17)8-2-4-18-5-3-8/h6-8,13H,2-5H2,1H3
InChIKeySJRSVQXZWPNDLE-UHFFFAOYSA-N
MW286.79 g/mol
LogP2.03
Rot. Bonds4

About N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide

N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide (PubChem CID 166810701) has the molecular formula C11H15ClN4OS and a molecular weight of 286.79 g/mol. Its IUPAC name is N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide.

Molecular Properties

Compound NameN-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide
PubChem CID166810701
Molecular FormulaC11H15ClN4OS
Molecular Weight286.79 g/mol
Exact Mass286.07
IUPAC NameN-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide
SMILESCNc1cnc(Cl)nc1N(C=O)C1CCSCC1
InChIInChI=1S/C11H15ClN4OS/c1-13-9-6-14-11(12)15-10(9)16(7-17)8-2-4-18-5-3-8/h6-8,13H,2-5H2,1H3
InChIKeySJRSVQXZWPNDLE-UHFFFAOYSA-N
XLogP2.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide?
The IUPAC name of N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide (CID 166810701) is N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide.
What is the SMILES notation for N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide?
The canonical SMILES for N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide is CNc1cnc(Cl)nc1N(C=O)C1CCSCC1.
What is the InChIKey of N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide?
The InChIKey is SJRSVQXZWPNDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4OS/c1-13-9-6-14-11(12)15-10(9)16(7-17)8-2-4-18-5-3-8/h6-8,13H,2-5H2,1H3.
What are the key properties of N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide?
N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide has a molecular weight of 286.79 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(methylamino)pyrimidin-4-yl]-N-(thian-4-yl)formamide is sourced from PubChem (CID 166810701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).