1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea

C19H22N4O3 — CID 127815177

IUPAC1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea
SMILESCOc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)ncn1
InChIInChI=1S/C19H22N4O3/c1-25-17-10-16(20-12-21-17)23-18(24)22-14-11-19(8-4-5-9-19)26-15-7-3-2-6-13(14)15/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3,(H2,20,21,22,23,24)
InChIKeyMTLHKKQTIJRYKR-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.44
Rot. Bonds3

About 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea

1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea (PubChem CID 127815177) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea.

Molecular Properties

Compound Name1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea
PubChem CID127815177
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea
SMILESCOc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)ncn1
InChIInChI=1S/C19H22N4O3/c1-25-17-10-16(20-12-21-17)23-18(24)22-14-11-19(8-4-5-9-19)26-15-7-3-2-6-13(14)15/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3,(H2,20,21,22,23,24)
InChIKeyMTLHKKQTIJRYKR-UHFFFAOYSA-N
XLogP3.44
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea?
The IUPAC name of 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea (CID 127815177) is 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea.
What is the SMILES notation for 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea?
The canonical SMILES for 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea is COc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)ncn1.
What is the InChIKey of 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea?
The InChIKey is MTLHKKQTIJRYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-25-17-10-16(20-12-21-17)23-18(24)22-14-11-19(8-4-5-9-19)26-15-7-3-2-6-13(14)15/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea?
1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea has a molecular weight of 354.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea is sourced from PubChem (CID 127815177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).