methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate

C18H24N4O3 — CID 135470392

IUPACmethyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate
SMILESCOC(=O)NCCCCNc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C18H24N4O3/c1-13-15(12-14-8-4-3-5-9-14)21-17(22-16(13)23)19-10-6-7-11-20-18(24)25-2/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,24)(H2,19,21,22,23)
InChIKeyZZGVWXQEDXZCIW-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.22
Rot. Bonds8

About methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate

methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate (PubChem CID 135470392) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate
PubChem CID135470392
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Namemethyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate
SMILESCOC(=O)NCCCCNc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C18H24N4O3/c1-13-15(12-14-8-4-3-5-9-14)21-17(22-16(13)23)19-10-6-7-11-20-18(24)25-2/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,24)(H2,19,21,22,23)
InChIKeyZZGVWXQEDXZCIW-UHFFFAOYSA-N
XLogP2.22
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one
CID 137235349
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one
CID 136779629
2-(5-methoxypentylamino)-3H-quinazolin-4-one
CID 137264454
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
ethane;methyl N-(3-hydroxypropyl)carbamate;toluene
CID 143296945
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
2-bromo-5-methoxy-N-[3-[(4-oxo-3H-quinazolin-2-yl)amino]propyl]benzamide
CID 137268380
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
4-benzyl-2-[3-(4-hydroxyphenyl)propylamino]-1H-pyrimidin-6-one
CID 142400663
tert-butyl N-[5-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 138688827
2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one
CID 135469427

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate?
The IUPAC name of methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate (CID 135470392) is methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate?
The canonical SMILES for methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate is COC(=O)NCCCCNc1nc(Cc2ccccc2)c(C)c(=O)[nH]1.
What is the InChIKey of methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate?
The InChIKey is ZZGVWXQEDXZCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-15(12-14-8-4-3-5-9-14)21-17(22-16(13)23)19-10-6-7-11-20-18(24)25-2/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,24)(H2,19,21,22,23).
What are the key properties of methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate?
methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate has a molecular weight of 344.42 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4-benzyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]butyl]carbamate is sourced from PubChem (CID 135470392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).