N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide

C29H26N8O3 — CID 67184254

IUPACN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide
SMILESCN(C)Cc1ccc(Nc2ncc3cc(C#CCNC(=O)c4cncn(Cc5cocn5)c4=O)ccc3n2)cc1
InChIInChI=1S/C29H26N8O3/c1-36(2)15-21-5-8-23(9-6-21)34-29-32-13-22-12-20(7-10-26(22)35-29)4-3-11-31-27(38)25-14-30-18-37(28(25)39)16-24-17-40-19-33-24/h5-10,12-14,17-19H,11,15-16H2,1-2H3,(H,31,38)(H,32,34,35)
InChIKeyXKOSVVKRCMEPNT-UHFFFAOYSA-N
MW534.58 g/mol
LogP2.81
Rot. Bonds8

About N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide

N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide (PubChem CID 67184254) has the molecular formula C29H26N8O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide
PubChem CID67184254
Molecular FormulaC29H26N8O3
Molecular Weight534.58 g/mol
Exact Mass534.21
IUPAC NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide
SMILESCN(C)Cc1ccc(Nc2ncc3cc(C#CCNC(=O)c4cncn(Cc5cocn5)c4=O)ccc3n2)cc1
InChIInChI=1S/C29H26N8O3/c1-36(2)15-21-5-8-23(9-6-21)34-29-32-13-22-12-20(7-10-26(22)35-29)4-3-11-31-27(38)25-14-30-18-37(28(25)39)16-24-17-40-19-33-24/h5-10,12-14,17-19H,11,15-16H2,1-2H3,(H,31,38)(H,32,34,35)
InChIKeyXKOSVVKRCMEPNT-UHFFFAOYSA-N
XLogP2.81
TPSA131.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide (CID 67184254) is N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide is CN(C)Cc1ccc(Nc2ncc3cc(C#CCNC(=O)c4cncn(Cc5cocn5)c4=O)ccc3n2)cc1.
What is the InChIKey of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is XKOSVVKRCMEPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O3/c1-36(2)15-21-5-8-23(9-6-21)34-29-32-13-22-12-20(7-10-26(22)35-29)4-3-11-31-27(38)25-14-30-18-37(28(25)39)16-24-17-40-19-33-24/h5-10,12-14,17-19H,11,15-16H2,1-2H3,(H,31,38)(H,32,34,35).
What are the key properties of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide?
N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1-(1,3-oxazol-4-ylmethyl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67184254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).