(5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine

C16H17N5 — CID 123384639

IUPAC(5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine
SMILESC=C/C=c1\c(=C)nc(/N=C(\C)C=C)c2nc(NC)ncc12
InChIInChI=1S/C16H17N5/c1-6-8-12-11(4)20-15(19-10(3)7-2)14-13(12)9-18-16(17-5)21-14/h6-9H,1-2,4H2,3,5H3,(H,17,18,21)/b12-8+,19-10+
InChIKeyOUPBTQDGIREBQH-BODUPIQHSA-N
MW279.35 g/mol
LogP1.72
Rot. Bonds4

About (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine

(5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine (PubChem CID 123384639) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name(5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine
PubChem CID123384639
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name(5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine
SMILESC=C/C=c1\c(=C)nc(/N=C(\C)C=C)c2nc(NC)ncc12
InChIInChI=1S/C16H17N5/c1-6-8-12-11(4)20-15(19-10(3)7-2)14-13(12)9-18-16(17-5)21-14/h6-9H,1-2,4H2,3,5H3,(H,17,18,21)/b12-8+,19-10+
InChIKeyOUPBTQDGIREBQH-BODUPIQHSA-N
XLogP1.72
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine (CID 123384639) is (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine is C=C/C=c1\c(=C)nc(/N=C(\C)C=C)c2nc(NC)ncc12.
What is the InChIKey of (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is OUPBTQDGIREBQH-BODUPIQHSA-N. The full InChI is InChI=1S/C16H17N5/c1-6-8-12-11(4)20-15(19-10(3)7-2)14-13(12)9-18-16(17-5)21-14/h6-9H,1-2,4H2,3,5H3,(H,17,18,21)/b12-8+,19-10+.
What are the key properties of (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine?
(5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 279.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-8-(but-3-en-2-ylideneamino)-N-methyl-6-methylidene-5-prop-2-enylidenepyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 123384639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).