N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide

C19H22Cl2N4O3 — CID 67567365

IUPACN-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCCCn1c(N)c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c(=O)n(CCC)c1=O
InChIInChI=1S/C19H22Cl2N4O3/c1-3-9-24-17(22)16(18(27)25(10-4-2)19(24)28)23-15(26)8-6-12-5-7-13(20)14(21)11-12/h5-8,11H,3-4,9-10,22H2,1-2H3,(H,23,26)
InChIKeyNPRROYAGOANWOW-UHFFFAOYSA-N
MW425.32 g/mol
LogP3.37
Rot. Bonds7

About N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide

N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 67567365) has the molecular formula C19H22Cl2N4O3 and a molecular weight of 425.32 g/mol. Its IUPAC name is N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID67567365
Molecular FormulaC19H22Cl2N4O3
Molecular Weight425.32 g/mol
Exact Mass424.11
IUPAC NameN-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCCCn1c(N)c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c(=O)n(CCC)c1=O
InChIInChI=1S/C19H22Cl2N4O3/c1-3-9-24-17(22)16(18(27)25(10-4-2)19(24)28)23-15(26)8-6-12-5-7-13(20)14(21)11-12/h5-8,11H,3-4,9-10,22H2,1-2H3,(H,23,26)
InChIKeyNPRROYAGOANWOW-UHFFFAOYSA-N
XLogP3.37
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
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 N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (CID 67567365) is N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is CCCn1c(N)c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c(=O)n(CCC)c1=O.
What is the InChIKey of N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is NPRROYAGOANWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3/c1-3-9-24-17(22)16(18(27)25(10-4-2)19(24)28)23-15(26)8-6-12-5-7-13(20)14(21)11-12/h5-8,11H,3-4,9-10,22H2,1-2H3,(H,23,26).
What are the key properties of N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 425.32 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 67567365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).