4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C18H27N5O2 — CID 24680586

IUPAC4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESC=CCN(CC=C)C(CNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C
InChIInChI=1S/C18H27N5O2/c1-7-9-23(10-8-2)15(13(3)4)12-20-16-14(11-19)17(24)22(6)18(25)21(16)5/h7-8,13,15,20H,1-2,9-10,12H2,3-6H3
InChIKeyPYQIBAFQFLAMEL-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.07
Rot. Bonds9

About 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 24680586) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID24680586
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESC=CCN(CC=C)C(CNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C
InChIInChI=1S/C18H27N5O2/c1-7-9-23(10-8-2)15(13(3)4)12-20-16-14(11-19)17(24)22(6)18(25)21(16)5/h7-8,13,15,20H,1-2,9-10,12H2,3-6H3
InChIKeyPYQIBAFQFLAMEL-UHFFFAOYSA-N
XLogP1.07
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 24680586) is 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is C=CCN(CC=C)C(CNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C.
What is the InChIKey of 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is PYQIBAFQFLAMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-7-9-23(10-8-2)15(13(3)4)12-20-16-14(11-19)17(24)22(6)18(25)21(16)5/h7-8,13,15,20H,1-2,9-10,12H2,3-6H3.
What are the key properties of 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24680586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).