propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C31H36N6O5 — CID 130201887

IUPACpropan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C31H36N6O5/c1-8-28(38)33-24-15-23(26(40-7)16-27(24)41-14-13-36(4)5)34-31-32-17-21(30(39)42-19(2)3)29(35-31)22-18-37(6)25-12-10-9-11-20(22)25/h8-12,15-19H,1,13-14H2,2-7H3,(H,33,38)(H,32,34,35)
InChIKeyHYYYICXETWNNEE-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.02
Rot. Bonds12

About propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 130201887) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
PubChem CID130201887
Molecular FormulaC31H36N6O5
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC Namepropan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C31H36N6O5/c1-8-28(38)33-24-15-23(26(40-7)16-27(24)41-14-13-36(4)5)34-31-32-17-21(30(39)42-19(2)3)29(35-31)22-18-37(6)25-12-10-9-11-20(22)25/h8-12,15-19H,1,13-14H2,2-7H3,(H,33,38)(H,32,34,35)
InChIKeyHYYYICXETWNNEE-UHFFFAOYSA-N
XLogP5.02
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 130201887) is propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The InChIKey is HYYYICXETWNNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-8-28(38)33-24-15-23(26(40-7)16-27(24)41-14-13-36(4)5)34-31-32-17-21(30(39)42-19(2)3)29(35-31)22-18-37(6)25-12-10-9-11-20(22)25/h8-12,15-19H,1,13-14H2,2-7H3,(H,33,38)(H,32,34,35).
What are the key properties of propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 130201887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).