1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea

C20H20N6O2S — CID 78846884

IUPAC1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C20H20N6O2S/c27-18(25-11-13-26(14-12-25)19-21-9-4-10-22-19)16-7-8-17(29-16)24-20(28)23-15-5-2-1-3-6-15/h1-10H,11-14H2,(H2,23,24,28)
InChIKeyWYOVQUPUSIDDAH-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.14
Rot. Bonds4

About 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea

1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea (PubChem CID 78846884) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea
PubChem CID78846884
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C20H20N6O2S/c27-18(25-11-13-26(14-12-25)19-21-9-4-10-22-19)16-7-8-17(29-16)24-20(28)23-15-5-2-1-3-6-15/h1-10H,11-14H2,(H2,23,24,28)
InChIKeyWYOVQUPUSIDDAH-UHFFFAOYSA-N
XLogP3.14
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]cyclopropanecarboxamide
CID 17493933
1-phenyl-3-[5-(piperazine-1-carbonyl)thiophen-2-yl]urea
CID 119401684
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 22677757
1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea
CID 78849231
(5-phenylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950930
6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174428
1-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]thiophen-2-yl]-3-phenylurea;hydrochloride
CID 119518568
(5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17249502
5-(phenylcarbamoylamino)-N-(1-pyridin-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 78885519
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849662
(2-anilinopyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74233329
(4-phenylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 68701618

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea?
The IUPAC name of 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea (CID 78846884) is 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea.
What is the SMILES notation for 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea?
The canonical SMILES for 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea is O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)s1.
What is the InChIKey of 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea?
The InChIKey is WYOVQUPUSIDDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c27-18(25-11-13-26(14-12-25)19-21-9-4-10-22-19)16-7-8-17(29-16)24-20(28)23-15-5-2-1-3-6-15/h1-10H,11-14H2,(H2,23,24,28).
What are the key properties of 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea?
1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea has a molecular weight of 408.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea is sourced from PubChem (CID 78846884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).