1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile

C17H27N5O2 — CID 99825417

IUPAC1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCCN2CCN(C(C)C)CC2)c1=O
InChIInChI=1S/C17H27N5O2/c1-4-20-13-15(12-18)16(23)22(17(20)24)7-5-6-19-8-10-21(11-9-19)14(2)3/h13-14H,4-11H2,1-3H3
InChIKeyOAICEXHNXFZTLK-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.32
Rot. Bonds6

About 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile

1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile (PubChem CID 99825417) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
PubChem CID99825417
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCCN2CCN(C(C)C)CC2)c1=O
InChIInChI=1S/C17H27N5O2/c1-4-20-13-15(12-18)16(23)22(17(20)24)7-5-6-19-8-10-21(11-9-19)14(2)3/h13-14H,4-11H2,1-3H3
InChIKeyOAICEXHNXFZTLK-UHFFFAOYSA-N
XLogP0.32
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile (CID 99825417) is 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CCCN2CCN(C(C)C)CC2)c1=O.
What is the InChIKey of 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile?
The InChIKey is OAICEXHNXFZTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-4-20-13-15(12-18)16(23)22(17(20)24)7-5-6-19-8-10-21(11-9-19)14(2)3/h13-14H,4-11H2,1-3H3.
What are the key properties of 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile?
1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 99825417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).