2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C20H18N6O2 — CID 59174485

IUPAC2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(N)=O)c1
InChIInChI=1S/C20H18N6O2/c1-2-17(27)23-14-9-6-10-15(11-14)24-19-16(18(21)28)12-22-20(26-19)25-13-7-4-3-5-8-13/h2-12H,1H2,(H2,21,28)(H,23,27)(H2,22,24,25,26)
InChIKeyWZGZMOKAYDSSEC-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.19
Rot. Bonds7

About 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 59174485) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID59174485
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(N)=O)c1
InChIInChI=1S/C20H18N6O2/c1-2-17(27)23-14-9-6-10-15(11-14)24-19-16(18(21)28)12-22-20(26-19)25-13-7-4-3-5-8-13/h2-12H,1H2,(H2,21,28)(H,23,27)(H2,22,24,25,26)
InChIKeyWZGZMOKAYDSSEC-UHFFFAOYSA-N
XLogP3.19
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 59174485) is 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(N)=O)c1.
What is the InChIKey of 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is WZGZMOKAYDSSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-2-17(27)23-14-9-6-10-15(11-14)24-19-16(18(21)28)12-22-20(26-19)25-13-7-4-3-5-8-13/h2-12H,1H2,(H2,21,28)(H,23,27)(H2,22,24,25,26).
What are the key properties of 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59174485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).