1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile

C13H18N4O3 — CID 31656583

IUPAC1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCn1c(NCC[C@@H]2CCCO2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H18N4O3/c1-16-11(15-6-5-9-4-3-7-20-9)10(8-14)12(18)17(2)13(16)19/h9,15H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyBLTMGBNEBICMMV-VIFPVBQESA-N
MW278.31 g/mol
LogP-0.06
Rot. Bonds4

About 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 31656583) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID31656583
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCn1c(NCC[C@@H]2CCCO2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H18N4O3/c1-16-11(15-6-5-9-4-3-7-20-9)10(8-14)12(18)17(2)13(16)19/h9,15H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyBLTMGBNEBICMMV-VIFPVBQESA-N
XLogP-0.06
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 31656583) is 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile is Cn1c(NCC[C@@H]2CCCO2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is BLTMGBNEBICMMV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O3/c1-16-11(15-6-5-9-4-3-7-20-9)10(8-14)12(18)17(2)13(16)19/h9,15H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[2-[(2S)-oxolan-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 31656583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).