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

C21H20FN5O3 — CID 71283597

IUPAC6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(C)(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C21H20FN5O3/c1-21(2,20(24)29)27-17-11-16(18(23)28)25-19(26-17)12-3-7-14(8-4-12)30-15-9-5-13(22)6-10-15/h3-11H,1-2H3,(H2,23,28)(H2,24,29)(H,25,26,27)
InChIKeyBSAUUXPPXUVRQO-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.85
Rot. Bonds7

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

6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283597) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283597
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(C)(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C21H20FN5O3/c1-21(2,20(24)29)27-17-11-16(18(23)28)25-19(26-17)12-3-7-14(8-4-12)30-15-9-5-13(22)6-10-15/h3-11H,1-2H3,(H2,23,28)(H2,24,29)(H,25,26,27)
InChIKeyBSAUUXPPXUVRQO-UHFFFAOYSA-N
XLogP2.85
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283597) is 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is CC(C)(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is BSAUUXPPXUVRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-21(2,20(24)29)27-17-11-16(18(23)28)25-19(26-17)12-3-7-14(8-4-12)30-15-9-5-13(22)6-10-15/h3-11H,1-2H3,(H2,23,28)(H2,24,29)(H,25,26,27).
What are the key properties of 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).