5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide

C12H18BrN5O2 — CID 136589020

IUPAC5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide
SMILESCNC(=O)[C@H](C)NC(=O)c1nc(NC(C)C)ncc1Br
InChIInChI=1S/C12H18BrN5O2/c1-6(2)16-12-15-5-8(13)9(18-12)11(20)17-7(3)10(19)14-4/h5-7H,1-4H3,(H,14,19)(H,17,20)(H,15,16,18)/t7-/m0/s1
InChIKeyANVWPCTUHUNCQS-ZETCQYMHSA-N
MW344.21 g/mol
LogP0.92
Rot. Bonds5

About 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide

5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide (PubChem CID 136589020) has the molecular formula C12H18BrN5O2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide
PubChem CID136589020
Molecular FormulaC12H18BrN5O2
Molecular Weight344.21 g/mol
Exact Mass343.06
IUPAC Name5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide
SMILESCNC(=O)[C@H](C)NC(=O)c1nc(NC(C)C)ncc1Br
InChIInChI=1S/C12H18BrN5O2/c1-6(2)16-12-15-5-8(13)9(18-12)11(20)17-7(3)10(19)14-4/h5-7H,1-4H3,(H,14,19)(H,17,20)(H,15,16,18)/t7-/m0/s1
InChIKeyANVWPCTUHUNCQS-ZETCQYMHSA-N
XLogP0.92
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide (CID 136589020) is 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide is CNC(=O)[C@H](C)NC(=O)c1nc(NC(C)C)ncc1Br.
What is the InChIKey of 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide?
The InChIKey is ANVWPCTUHUNCQS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18BrN5O2/c1-6(2)16-12-15-5-8(13)9(18-12)11(20)17-7(3)10(19)14-4/h5-7H,1-4H3,(H,14,19)(H,17,20)(H,15,16,18)/t7-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide?
5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide has a molecular weight of 344.21 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 136589020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).