6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C16H21N5O2 — CID 29057750

IUPAC6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC[C@H](C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1
InChIInChI=1S/C16H21N5O2/c1-3-11(2)20-9-13-14(18-10-20)21(16(23)19-15(13)22)8-12-5-4-6-17-7-12/h4-7,11,18H,3,8-10H2,1-2H3,(H,19,22,23)/t11-/m0/s1
InChIKeyRDVXPWICKWCMGC-NSHDSACASA-N
MW315.38 g/mol
LogP0.96
Rot. Bonds4

About 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 29057750) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID29057750
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC[C@H](C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1
InChIInChI=1S/C16H21N5O2/c1-3-11(2)20-9-13-14(18-10-20)21(16(23)19-15(13)22)8-12-5-4-6-17-7-12/h4-7,11,18H,3,8-10H2,1-2H3,(H,19,22,23)/t11-/m0/s1
InChIKeyRDVXPWICKWCMGC-NSHDSACASA-N
XLogP0.96
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-[(2R)-butan-2-yl]-1-(2-methylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7660222
6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7659940
1-[(2S)-butan-2-yl]-4-(pyridin-3-ylmethyl)piperazine
CID 786336
6-[(1S)-1-phenylethyl]-1-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7710968
1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 2073680
8-butan-2-yl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 134077416
1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 17087961
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
1-butan-2-yl-4-(pyridin-3-ylmethyl)piperidin-4-ol
CID 134435119
1-butan-2-yl-3-(2-pyridin-3-ylethylamino)pyrrolidine-2,5-dione
CID 60914432
6-amino-1-(2-methylpropyl)-5-(pyridin-3-ylmethylamino)pyrimidine-2,4-dione
CID 60648991

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 29057750) is 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is CC[C@H](C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1.
What is the InChIKey of 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is RDVXPWICKWCMGC-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-11(2)20-9-13-14(18-10-20)21(16(23)19-15(13)22)8-12-5-4-6-17-7-12/h4-7,11,18H,3,8-10H2,1-2H3,(H,19,22,23)/t11-/m0/s1.
What are the key properties of 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 315.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 29057750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).