1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

C22H20F3N5O2 — CID 52919148

IUPAC1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ncc(-c2ccc(CNCC3CC3)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C22H20F3N5O2/c23-16-7-18(25)19(8-17(16)24)28-22(32)30-21-27-11-15(20(31)29-21)14-5-3-13(4-6-14)10-26-9-12-1-2-12/h3-8,11-12,26H,1-2,9-10H2,(H3,27,28,29,30,31,32)
InChIKeyADBPJNJWMURDTL-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.00
Rot. Bonds7

About 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 52919148) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID52919148
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ncc(-c2ccc(CNCC3CC3)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C22H20F3N5O2/c23-16-7-18(25)19(8-17(16)24)28-22(32)30-21-27-11-15(20(31)29-21)14-5-3-13(4-6-14)10-26-9-12-1-2-12/h3-8,11-12,26H,1-2,9-10H2,(H3,27,28,29,30,31,32)
InChIKeyADBPJNJWMURDTL-UHFFFAOYSA-N
XLogP4.00
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 52919148) is 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is O=C(Nc1ncc(-c2ccc(CNCC3CC3)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is ADBPJNJWMURDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-16-7-18(25)19(8-17(16)24)28-22(32)30-21-27-11-15(20(31)29-21)14-5-3-13(4-6-14)10-26-9-12-1-2-12/h3-8,11-12,26H,1-2,9-10H2,(H3,27,28,29,30,31,32).
What are the key properties of 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 443.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(cyclopropylmethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 52919148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).