4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C18H23N5O2 — CID 94811369

IUPAC4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1
InChIInChI=1S/C18H23N5O2/c1-12-6-8-13(9-7-12)15(21(2)3)11-20-16-14(10-19)17(24)23(5)18(25)22(16)4/h6-9,15,20H,11H2,1-5H3/t15-/m1/s1
InChIKeyKMGCMMMQUUCRFU-OAHLLOKOSA-N
MW341.42 g/mol
LogP0.98
Rot. Bonds5

About 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 94811369) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID94811369
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1
InChIInChI=1S/C18H23N5O2/c1-12-6-8-13(9-7-12)15(21(2)3)11-20-16-14(10-19)17(24)23(5)18(25)22(16)4/h6-9,15,20H,11H2,1-5H3/t15-/m1/s1
InChIKeyKMGCMMMQUUCRFU-OAHLLOKOSA-N
XLogP0.98
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 94811369) is 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1.
What is the InChIKey of 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is KMGCMMMQUUCRFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-6-8-13(9-7-12)15(21(2)3)11-20-16-14(10-19)17(24)23(5)18(25)22(16)4/h6-9,15,20H,11H2,1-5H3/t15-/m1/s1.
What are the key properties of 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 341.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 94811369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).