7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide

C16H24N4O4 — CID 42217438

IUPAC7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCn1c(C(=O)NC[C@H](C)O)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C16H24N4O4/c1-5-6-7-20-12(13(22)17-9-10(2)21)8-11-14(20)18(3)16(24)19(4)15(11)23/h8,10,21H,5-7,9H2,1-4H3,(H,17,22)/t10-/m0/s1
InChIKeyKTBCECUSRLTJIX-JTQLQIEISA-N
MW336.39 g/mol
LogP-0.05
Rot. Bonds6

About 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide

7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42217438) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID42217438
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCn1c(C(=O)NC[C@H](C)O)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C16H24N4O4/c1-5-6-7-20-12(13(22)17-9-10(2)21)8-11-14(20)18(3)16(24)19(4)15(11)23/h8,10,21H,5-7,9H2,1-4H3,(H,17,22)/t10-/m0/s1
InChIKeyKTBCECUSRLTJIX-JTQLQIEISA-N
XLogP-0.05
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 42217438) is 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide is CCCCn1c(C(=O)NC[C@H](C)O)cc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KTBCECUSRLTJIX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H24N4O4/c1-5-6-7-20-12(13(22)17-9-10(2)21)8-11-14(20)18(3)16(24)19(4)15(11)23/h8,10,21H,5-7,9H2,1-4H3,(H,17,22)/t10-/m0/s1.
What are the key properties of 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 336.39 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-N-[(2S)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42217438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).