1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea

C15H12F2N4O2 — CID 67175399

IUPAC1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea
SMILESNC(=O)N(c1ccncn1)[C@@H]1[C@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C15H12F2N4O2/c16-8-1-2-9(17)14-12(8)11-7(5-23-14)13(11)21(15(18)22)10-3-4-19-6-20-10/h1-4,6-7,11,13H,5H2,(H2,18,22)/t7-,11+,13+/m0/s1
InChIKeyRQPPQYFKGWSGJC-HOCOFYGGSA-N
MW318.28 g/mol
LogP1.81
Rot. Bonds2

About 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea

1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea (PubChem CID 67175399) has the molecular formula C15H12F2N4O2 and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea.

Molecular Properties

Compound Name1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea
PubChem CID67175399
Molecular FormulaC15H12F2N4O2
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea
SMILESNC(=O)N(c1ccncn1)[C@@H]1[C@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C15H12F2N4O2/c16-8-1-2-9(17)14-12(8)11-7(5-23-14)13(11)21(15(18)22)10-3-4-19-6-20-10/h1-4,6-7,11,13H,5H2,(H2,18,22)/t7-,11+,13+/m0/s1
InChIKeyRQPPQYFKGWSGJC-HOCOFYGGSA-N
XLogP1.81
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea?
The IUPAC name of 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea (CID 67175399) is 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea.
What is the SMILES notation for 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea?
The canonical SMILES for 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea is NC(=O)N(c1ccncn1)[C@@H]1[C@H]2COc3c(F)ccc(F)c3[C@@H]21.
What is the InChIKey of 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea?
The InChIKey is RQPPQYFKGWSGJC-HOCOFYGGSA-N. The full InChI is InChI=1S/C15H12F2N4O2/c16-8-1-2-9(17)14-12(8)11-7(5-23-14)13(11)21(15(18)22)10-3-4-19-6-20-10/h1-4,6-7,11,13H,5H2,(H2,18,22)/t7-,11+,13+/m0/s1.
What are the key properties of 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea?
1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea has a molecular weight of 318.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea is sourced from PubChem (CID 67175399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).