4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H20ClN5O3 — CID 133422800

IUPAC4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(C)COc1ncc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-10(2)9-26-15-13(18)5-11(8-21-15)7-20-14-12(6-19)16(24)23(4)17(25)22(14)3/h5,8,10,20H,7,9H2,1-4H3
InChIKeySPUYOTVUVLDFJO-UHFFFAOYSA-N
MW377.83 g/mol
LogP1.65
Rot. Bonds6

About 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133422800) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133422800
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(C)COc1ncc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-10(2)9-26-15-13(18)5-11(8-21-15)7-20-14-12(6-19)16(24)23(4)17(25)22(14)3/h5,8,10,20H,7,9H2,1-4H3
InChIKeySPUYOTVUVLDFJO-UHFFFAOYSA-N
XLogP1.65
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133422800) is 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CC(C)COc1ncc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1Cl.
What is the InChIKey of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is SPUYOTVUVLDFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-10(2)9-26-15-13(18)5-11(8-21-15)7-20-14-12(6-19)16(24)23(4)17(25)22(14)3/h5,8,10,20H,7,9H2,1-4H3.
What are the key properties of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 377.83 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133422800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).