N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C22H21FN4O5 — CID 71572210

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc([C@H](O)CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C22H21FN4O5/c1-12(20(24)30)25-22(31)18-10-17(19(29)11-28)26-21(27-18)13-2-6-15(7-3-13)32-16-8-4-14(23)5-9-16/h2-10,12,19,28-29H,11H2,1H3,(H2,24,30)(H,25,31)/t12-,19+/m0/s1
InChIKeyBUWXEOJOXVRCCC-HXPMCKFVSA-N
MW440.43 g/mol
LogP1.70
Rot. Bonds8

About N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71572210) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71572210
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc([C@H](O)CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C22H21FN4O5/c1-12(20(24)30)25-22(31)18-10-17(19(29)11-28)26-21(27-18)13-2-6-15(7-3-13)32-16-8-4-14(23)5-9-16/h2-10,12,19,28-29H,11H2,1H3,(H2,24,30)(H,25,31)/t12-,19+/m0/s1
InChIKeyBUWXEOJOXVRCCC-HXPMCKFVSA-N
XLogP1.70
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71572210) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1cc([C@H](O)CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is BUWXEOJOXVRCCC-HXPMCKFVSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-12(20(24)30)25-22(31)18-10-17(19(29)11-28)26-21(27-18)13-2-6-15(7-3-13)32-16-8-4-14(23)5-9-16/h2-10,12,19,28-29H,11H2,1H3,(H2,24,30)(H,25,31)/t12-,19+/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[(1S)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71572210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).