N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide

C14H12BrN5O3S — CID 44564270

IUPACN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide
SMILESO=S(=O)(CO)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C14H12BrN5O3S/c15-9-2-1-3-10(4-9)19-14-11-5-13(20-24(22,23)8-21)16-6-12(11)17-7-18-14/h1-7,21H,8H2,(H,16,20)(H,17,18,19)
InChIKeyKINMZXDLSABTCG-UHFFFAOYSA-N
MW410.25 g/mol
LogP2.22
Rot. Bonds5

About N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide

N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide (PubChem CID 44564270) has the molecular formula C14H12BrN5O3S and a molecular weight of 410.25 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide
PubChem CID44564270
Molecular FormulaC14H12BrN5O3S
Molecular Weight410.25 g/mol
Exact Mass408.98
IUPAC NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide
SMILESO=S(=O)(CO)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C14H12BrN5O3S/c15-9-2-1-3-10(4-9)19-14-11-5-13(20-24(22,23)8-21)16-6-12(11)17-7-18-14/h1-7,21H,8H2,(H,16,20)(H,17,18,19)
InChIKeyKINMZXDLSABTCG-UHFFFAOYSA-N
XLogP2.22
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide?
The IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide (CID 44564270) is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide.
What is the SMILES notation for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide?
The canonical SMILES for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide is O=S(=O)(CO)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide?
The InChIKey is KINMZXDLSABTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O3S/c15-9-2-1-3-10(4-9)19-14-11-5-13(20-24(22,23)8-21)16-6-12(11)17-7-18-14/h1-7,21H,8H2,(H,16,20)(H,17,18,19).
What are the key properties of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide?
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide has a molecular weight of 410.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide is sourced from PubChem (CID 44564270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).