1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea

C17H30N6O — CID 57465546

IUPAC1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCC(C)C(C)NC(=O)Nc1cc(N2CCN(C(C)C)CC2)ncn1
InChIInChI=1S/C17H30N6O/c1-12(2)14(5)20-17(24)21-15-10-16(19-11-18-15)23-8-6-22(7-9-23)13(3)4/h10-14H,6-9H2,1-5H3,(H2,18,19,20,21,24)
InChIKeyAHAVTRMVEVVJIC-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.17
Rot. Bonds5

About 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea

1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea (PubChem CID 57465546) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
PubChem CID57465546
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCC(C)C(C)NC(=O)Nc1cc(N2CCN(C(C)C)CC2)ncn1
InChIInChI=1S/C17H30N6O/c1-12(2)14(5)20-17(24)21-15-10-16(19-11-18-15)23-8-6-22(7-9-23)13(3)4/h10-14H,6-9H2,1-5H3,(H2,18,19,20,21,24)
InChIKeyAHAVTRMVEVVJIC-UHFFFAOYSA-N
XLogP2.17
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea?
The IUPAC name of 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea (CID 57465546) is 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea is CC(C)C(C)NC(=O)Nc1cc(N2CCN(C(C)C)CC2)ncn1.
What is the InChIKey of 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea?
The InChIKey is AHAVTRMVEVVJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-12(2)14(5)20-17(24)21-15-10-16(19-11-18-15)23-8-6-22(7-9-23)13(3)4/h10-14H,6-9H2,1-5H3,(H2,18,19,20,21,24).
What are the key properties of 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea?
1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea has a molecular weight of 334.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea is sourced from PubChem (CID 57465546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).