(3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one

C14H11N3O2 — CID 127050454

IUPAC(3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one
SMILESNc1ncc(/C=C2\COc3ccccc3C2=O)cn1
InChIInChI=1S/C14H11N3O2/c15-14-16-6-9(7-17-14)5-10-8-19-12-4-2-1-3-11(12)13(10)18/h1-7H,8H2,(H2,15,16,17)/b10-5+
InChIKeyCSEIYAXDQGWMCR-BJMVGYQFSA-N
MW253.26 g/mol
LogP1.72
Rot. Bonds1

About (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one

(3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one (PubChem CID 127050454) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one
PubChem CID127050454
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name(3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one
SMILESNc1ncc(/C=C2\COc3ccccc3C2=O)cn1
InChIInChI=1S/C14H11N3O2/c15-14-16-6-9(7-17-14)5-10-8-19-12-4-2-1-3-11(12)13(10)18/h1-7H,8H2,(H2,15,16,17)/b10-5+
InChIKeyCSEIYAXDQGWMCR-BJMVGYQFSA-N
XLogP1.72
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-Pyrimidinyloxy)phenyl]-1-ethanone
CID 2764392
[4-Amino-2-(piperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 10449125
1-[4-[4-Amino-5-(2-ethoxybenzoyl)pyrimidin-2-ylamino]piperidin-1-yl]ethanone
CID 11975205
3-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763336
4-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763562
[4-Amino-2-(1-methylpiperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975204
N-{5H-chromeno[4,3-d]pyrimidin-2-yl}-4-methylbenzamide
CID 3270154
6-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one
CID 14809101
(3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
CID 127048829
(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
CID 127050122
(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one
CID 127051347
1-[4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 155523039

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one (CID 127050454) is (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one is Nc1ncc(/C=C2\COc3ccccc3C2=O)cn1.
What is the InChIKey of (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one?
The InChIKey is CSEIYAXDQGWMCR-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-14-16-6-9(7-17-14)5-10-8-19-12-4-2-1-3-11(12)13(10)18/h1-7H,8H2,(H2,15,16,17)/b10-5+.
What are the key properties of (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one?
(3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one has a molecular weight of 253.26 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one is sourced from PubChem (CID 127050454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).