[2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid

C12H16FN5O3 — CID 88924964

IUPAC[2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid
SMILESCC(CF)Nc1ncc2c(n1)CN(N(C=O)C(=O)O)CC2
InChIInChI=1S/C12H16FN5O3/c1-8(4-13)15-11-14-5-9-2-3-17(6-10(9)16-11)18(7-19)12(20)21/h5,7-8H,2-4,6H2,1H3,(H,20,21)(H,14,15,16)
InChIKeyWNFJMVLQEUHWOR-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.66
Rot. Bonds5

About [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid

[2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid (PubChem CID 88924964) has the molecular formula C12H16FN5O3 and a molecular weight of 297.29 g/mol. Its IUPAC name is [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid.

Molecular Properties

Compound Name[2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid
PubChem CID88924964
Molecular FormulaC12H16FN5O3
Molecular Weight297.29 g/mol
Exact Mass297.12
IUPAC Name[2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid
SMILESCC(CF)Nc1ncc2c(n1)CN(N(C=O)C(=O)O)CC2
InChIInChI=1S/C12H16FN5O3/c1-8(4-13)15-11-14-5-9-2-3-17(6-10(9)16-11)18(7-19)12(20)21/h5,7-8H,2-4,6H2,1H3,(H,20,21)(H,14,15,16)
InChIKeyWNFJMVLQEUHWOR-UHFFFAOYSA-N
XLogP0.66
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 140626494
2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 140626311
3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
CID 118369700
2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118030043
3-(4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
CID 118020985
N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369620
2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369598
N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369882
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369686
N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123184620
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369881
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369599

Frequently Asked Questions

What is the IUPAC name of [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid?
The IUPAC name of [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid (CID 88924964) is [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid.
What is the SMILES notation for [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid?
The canonical SMILES for [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid is CC(CF)Nc1ncc2c(n1)CN(N(C=O)C(=O)O)CC2.
What is the InChIKey of [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid?
The InChIKey is WNFJMVLQEUHWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O3/c1-8(4-13)15-11-14-5-9-2-3-17(6-10(9)16-11)18(7-19)12(20)21/h5,7-8H,2-4,6H2,1H3,(H,20,21)(H,14,15,16).
What are the key properties of [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid?
[2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid has a molecular weight of 297.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-fluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-formylcarbamic acid is sourced from PubChem (CID 88924964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).