6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

C14H14ClN5 — CID 501263

IUPAC6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(N)c2cc(CC3CC=CC=C3Cl)cnc2n1
InChIInChI=1S/C14H14ClN5/c15-11-4-2-1-3-9(11)5-8-6-10-12(16)19-14(17)20-13(10)18-7-8/h1-2,4,6-7,9H,3,5H2,(H4,16,17,18,19,20)
InChIKeyOCMCEKAYYFFYIM-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.43
Rot. Bonds2

About 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 501263) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID501263
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(N)c2cc(CC3CC=CC=C3Cl)cnc2n1
InChIInChI=1S/C14H14ClN5/c15-11-4-2-1-3-9(11)5-8-6-10-12(16)19-14(17)20-13(10)18-7-8/h1-2,4,6-7,9H,3,5H2,(H4,16,17,18,19,20)
InChIKeyOCMCEKAYYFFYIM-UHFFFAOYSA-N
XLogP2.43
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine (CID 501263) is 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine is Nc1nc(N)c2cc(CC3CC=CC=C3Cl)cnc2n1.
What is the InChIKey of 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is OCMCEKAYYFFYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c15-11-4-2-1-3-9(11)5-8-6-10-12(16)19-14(17)20-13(10)18-7-8/h1-2,4,6-7,9H,3,5H2,(H4,16,17,18,19,20).
What are the key properties of 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 287.75 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 501263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).