2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide

C14H19BrN4O2 — CID 87319635

IUPAC2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide
SMILESCc1nc(N)nc2c1C=CC(=O)[NH+]2C1CCC(O)CC1.[Br-]
InChIInChI=1S/C14H18N4O2.BrH/c1-8-11-6-7-12(20)18(13(11)17-14(15)16-8)9-2-4-10(19)5-3-9;/h6-7,9-10,19H,2-5H2,1H3,(H2,15,16,17);1H
InChIKeyPUPBQCMDKQSXNH-UHFFFAOYSA-N
MW355.24 g/mol
LogP-3.26
Rot. Bonds1

About 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide

2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide (PubChem CID 87319635) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide.

Molecular Properties

Compound Name2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide
PubChem CID87319635
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide
SMILESCc1nc(N)nc2c1C=CC(=O)[NH+]2C1CCC(O)CC1.[Br-]
InChIInChI=1S/C14H18N4O2.BrH/c1-8-11-6-7-12(20)18(13(11)17-14(15)16-8)9-2-4-10(19)5-3-9;/h6-7,9-10,19H,2-5H2,1H3,(H2,15,16,17);1H
InChIKeyPUPBQCMDKQSXNH-UHFFFAOYSA-N
XLogP-3.26
TPSA93.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 5-3.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide?
The IUPAC name of 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide (CID 87319635) is 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide.
What is the SMILES notation for 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide?
The canonical SMILES for 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide is Cc1nc(N)nc2c1C=CC(=O)[NH+]2C1CCC(O)CC1.[Br-].
What is the InChIKey of 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide?
The InChIKey is PUPBQCMDKQSXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.BrH/c1-8-11-6-7-12(20)18(13(11)17-14(15)16-8)9-2-4-10(19)5-3-9;/h6-7,9-10,19H,2-5H2,1H3,(H2,15,16,17);1H.
What are the key properties of 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide?
2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide has a molecular weight of 355.24 g/mol, XLogP of -3.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4-hydroxycyclohexyl)-4-methyl-8H-pyrido[2,3-d]pyrimidin-8-ium-7-one bromide is sourced from PubChem (CID 87319635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).