N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide

C18H15ClFN3O3 — CID 154795938

IUPACN-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C18H15ClFN3O3/c1-8-13(15-17(26-8)21-7-23(2)18(15)25)16(24)22-12-6-9(12)14-10(19)4-3-5-11(14)20/h3-5,7,9,12H,6H2,1-2H3,(H,22,24)/t9-,12-/m1/s1
InChIKeyLMZMPJCVJDJQON-BXKDBHETSA-N
MW375.79 g/mol
LogP2.91
Rot. Bonds3

About N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide

N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide (PubChem CID 154795938) has the molecular formula C18H15ClFN3O3 and a molecular weight of 375.79 g/mol. Its IUPAC name is N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
PubChem CID154795938
Molecular FormulaC18H15ClFN3O3
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC NameN-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C18H15ClFN3O3/c1-8-13(15-17(26-8)21-7-23(2)18(15)25)16(24)22-12-6-9(12)14-10(19)4-3-5-11(14)20/h3-5,7,9,12H,6H2,1-2H3,(H,22,24)/t9-,12-/m1/s1
InChIKeyLMZMPJCVJDJQON-BXKDBHETSA-N
XLogP2.91
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide (CID 154795938) is N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide is Cc1oc2ncn(C)c(=O)c2c1C(=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is LMZMPJCVJDJQON-BXKDBHETSA-N. The full InChI is InChI=1S/C18H15ClFN3O3/c1-8-13(15-17(26-8)21-7-23(2)18(15)25)16(24)22-12-6-9(12)14-10(19)4-3-5-11(14)20/h3-5,7,9,12H,6H2,1-2H3,(H,22,24)/t9-,12-/m1/s1.
What are the key properties of N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 375.79 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 154795938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).