N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide

C27H29ClN6O5 — CID 123648169

IUPACN-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC2CCOC2)c(NC2N=CC(Cl)C(Nc3ccccc3C(=O)C(=O)N(C)C)=N2)c1
InChIInChI=1S/C27H29ClN6O5/c1-4-23(35)30-16-9-10-22(39-17-11-12-38-15-17)21(13-16)32-27-29-14-19(28)25(33-27)31-20-8-6-5-7-18(20)24(36)26(37)34(2)3/h4-10,13-14,17,19,27,32H,1,11-12,15H2,2-3H3,(H,30,35)(H,31,33)
InChIKeyGHYIQKDLOJKGMG-UHFFFAOYSA-N
MW553.02 g/mol
LogP3.15
Rot. Bonds9

About N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide

N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide (PubChem CID 123648169) has the molecular formula C27H29ClN6O5 and a molecular weight of 553.02 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide
PubChem CID123648169
Molecular FormulaC27H29ClN6O5
Molecular Weight553.02 g/mol
Exact Mass552.19
IUPAC NameN-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC2CCOC2)c(NC2N=CC(Cl)C(Nc3ccccc3C(=O)C(=O)N(C)C)=N2)c1
InChIInChI=1S/C27H29ClN6O5/c1-4-23(35)30-16-9-10-22(39-17-11-12-38-15-17)21(13-16)32-27-29-14-19(28)25(33-27)31-20-8-6-5-7-18(20)24(36)26(37)34(2)3/h4-10,13-14,17,19,27,32H,1,11-12,15H2,2-3H3,(H,30,35)(H,31,33)
InChIKeyGHYIQKDLOJKGMG-UHFFFAOYSA-N
XLogP3.15
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide (CID 123648169) is N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC2CCOC2)c(NC2N=CC(Cl)C(Nc3ccccc3C(=O)C(=O)N(C)C)=N2)c1.
What is the InChIKey of N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide?
The InChIKey is GHYIQKDLOJKGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O5/c1-4-23(35)30-16-9-10-22(39-17-11-12-38-15-17)21(13-16)32-27-29-14-19(28)25(33-27)31-20-8-6-5-7-18(20)24(36)26(37)34(2)3/h4-10,13-14,17,19,27,32H,1,11-12,15H2,2-3H3,(H,30,35)(H,31,33).
What are the key properties of N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide?
N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide has a molecular weight of 553.02 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-2,5-dihydropyrimidin-2-yl]amino]-4-(oxolan-3-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 123648169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).