N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C29H33N7O5 — CID 122484733

IUPACN-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIInChI=1S/C29H33N7O5/c1-7-25(37)31-19-9-8-10-20(15-19)36-26-22(27(38)35(18(2)3)29(36)39)17-30-28(33-26)32-23-12-11-21(16-24(23)40-6)41-14-13-34(4)5/h7-12,15-18H,1,13-14H2,2-6H3,(H,31,37)(H,30,32,33)
InChIKeyLCLSEEDYJAUUAP-UHFFFAOYSA-N
MW559.63 g/mol
LogP3.34
Rot. Bonds11

About N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122484733) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID122484733
Molecular FormulaC29H33N7O5
Molecular Weight559.63 g/mol
Exact Mass559.25
IUPAC NameN-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIInChI=1S/C29H33N7O5/c1-7-25(37)31-19-9-8-10-20(15-19)36-26-22(27(38)35(18(2)3)29(36)39)17-30-28(33-26)32-23-12-11-21(16-24(23)40-6)41-14-13-34(4)5/h7-12,15-18H,1,13-14H2,2-6H3,(H,31,37)(H,30,32,33)
InChIKeyLCLSEEDYJAUUAP-UHFFFAOYSA-N
XLogP3.34
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 122484733) is N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1.
What is the InChIKey of N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is LCLSEEDYJAUUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-7-25(37)31-19-9-8-10-20(15-19)36-26-22(27(38)35(18(2)3)29(36)39)17-30-28(33-26)32-23-12-11-21(16-24(23)40-6)41-14-13-34(4)5/h7-12,15-18H,1,13-14H2,2-6H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 559.63 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122484733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).