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

C20H18FN5O3 — CID 71283216

IUPAC2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1nc(C(N)=O)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C20H18FN5O3/c1-11(18(22)27)24-20-25-16(10-17(26-20)19(23)28)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,27)(H2,23,28)(H,24,25,26)
InChIKeyIQAHEFLRZJVRTR-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.46
Rot. Bonds7

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

2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283216) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283216
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1nc(C(N)=O)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C20H18FN5O3/c1-11(18(22)27)24-20-25-16(10-17(26-20)19(23)28)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,27)(H2,23,28)(H,24,25,26)
InChIKeyIQAHEFLRZJVRTR-UHFFFAOYSA-N
XLogP2.46
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283216) is 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is CC(Nc1nc(C(N)=O)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is IQAHEFLRZJVRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-11(18(22)27)24-20-25-16(10-17(26-20)19(23)28)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,27)(H2,23,28)(H,24,25,26).
What are the key properties of 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxopropan-2-yl)amino]-6-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).