1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea

C19H29N5O3 — CID 100720101

IUPAC1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea
SMILESCOCCCCNC(=O)Nc1ncnc2c1c(C)c(C)n2C[C@@H]1CCCO1
InChIInChI=1S/C19H29N5O3/c1-13-14(2)24(11-15-7-6-10-27-15)18-16(13)17(21-12-22-18)23-19(25)20-8-4-5-9-26-3/h12,15H,4-11H2,1-3H3,(H2,20,21,22,23,25)/t15-/m0/s1
InChIKeyILCPVWRNQOAUKM-HNNXBMFYSA-N
MW375.47 g/mol
LogP2.78
Rot. Bonds8

About 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea

1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea (PubChem CID 100720101) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea.

Molecular Properties

Compound Name1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea
PubChem CID100720101
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea
SMILESCOCCCCNC(=O)Nc1ncnc2c1c(C)c(C)n2C[C@@H]1CCCO1
InChIInChI=1S/C19H29N5O3/c1-13-14(2)24(11-15-7-6-10-27-15)18-16(13)17(21-12-22-18)23-19(25)20-8-4-5-9-26-3/h12,15H,4-11H2,1-3H3,(H2,20,21,22,23,25)/t15-/m0/s1
InChIKeyILCPVWRNQOAUKM-HNNXBMFYSA-N
XLogP2.78
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyloxy-N-[5,6-dimethyl-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 154785175
N-[5,6-dimethyl-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide
CID 154736919
N-[5,6-dimethyl-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 126774787
1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037539
1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037443
6-N-(3-methoxypropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542993
N-(3-methoxypropyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109251671
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3288885
3-N-cyclooctyl-5-N-(3-methoxypropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45219359
N-(3-methoxypropyl)-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 7013044
N-(3-methoxypropyl)-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7013045
1-(2-methoxyphenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 27734061

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea?
The IUPAC name of 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea (CID 100720101) is 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea.
What is the SMILES notation for 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea?
The canonical SMILES for 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea is COCCCCNC(=O)Nc1ncnc2c1c(C)c(C)n2C[C@@H]1CCCO1.
What is the InChIKey of 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea?
The InChIKey is ILCPVWRNQOAUKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-13-14(2)24(11-15-7-6-10-27-15)18-16(13)17(21-12-22-18)23-19(25)20-8-4-5-9-26-3/h12,15H,4-11H2,1-3H3,(H2,20,21,22,23,25)/t15-/m0/s1.
What are the key properties of 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea?
1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea has a molecular weight of 375.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dimethyl-7-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-(4-methoxybutyl)urea is sourced from PubChem (CID 100720101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).