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

C20H17ClFN5O3 — CID 71290100

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1)C(N)=O
InChIInChI=1S/C20H17ClFN5O3/c1-10(18(23)28)25-17-9-15(19(24)29)26-20(27-17)11-2-5-13(6-3-11)30-16-7-4-12(21)8-14(16)22/h2-10H,1H3,(H2,23,28)(H2,24,29)(H,25,26,27)/t10-/m0/s1
InChIKeyBNAUYEHEMNFFCD-JTQLQIEISA-N
MW429.84 g/mol
LogP3.11
Rot. Bonds7

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

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71290100) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71290100
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1)C(N)=O
InChIInChI=1S/C20H17ClFN5O3/c1-10(18(23)28)25-17-9-15(19(24)29)26-20(27-17)11-2-5-13(6-3-11)30-16-7-4-12(21)8-14(16)22/h2-10H,1H3,(H2,23,28)(H2,24,29)(H,25,26,27)/t10-/m0/s1
InChIKeyBNAUYEHEMNFFCD-JTQLQIEISA-N
XLogP3.11
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71290100) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1)C(N)=O.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is BNAUYEHEMNFFCD-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c1-10(18(23)28)25-17-9-15(19(24)29)26-20(27-17)11-2-5-13(6-3-11)30-16-7-4-12(21)8-14(16)22/h2-10H,1H3,(H2,23,28)(H2,24,29)(H,25,26,27)/t10-/m0/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 429.84 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71290100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).