tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H27N3O6 — CID 164907999

IUPACtert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC=O
InChIInChI=1S/C18H27N3O6/c1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)14-19-11-12(9-8-10-22)13(20-14)25-7/h10-11H,8-9H2,1-7H3
InChIKeyCNPWXOSJUPSDJA-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164907999) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID164907999
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC=O
InChIInChI=1S/C18H27N3O6/c1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)14-19-11-12(9-8-10-22)13(20-14)25-7/h10-11H,8-9H2,1-7H3
InChIKeyCNPWXOSJUPSDJA-UHFFFAOYSA-N
XLogP3.29
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164908342
[5-(3,3-Difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 169225661
3-(2,4-Dimethoxypyrimidin-5-yl)propyl acetate
CID 125494010
4-(2,4-Dimethoxypyrimidin-5-yl)butan-2-one
CID 15716996
2-(2-[N,N-bis(tert-butoxycarbonyl)amino]-pyrimidin-5-ylmethyl)-acrylic acid ethyl ester
CID 54446966
3-(2,4-Diethoxypyrimidin-5-yl)propanoic acid
CID 68741114
Methyl 3-(2,4-dimethoxypyrimidin-5-yl)propanoate
CID 68844979
3-(2,4-Dimethoxypyrimidin-5-yl)propanal
CID 156474776
Ethyl 2-amino-4-methoxy-5-pyrimidinepropanoate
CID 164908000
Ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate
CID 164908159
tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164908473
1-Deuterio-3-(2,4-dimethoxypyrimidin-5-yl)propan-1-one
CID 166591779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164907999) is tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC=O.
What is the InChIKey of tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CNPWXOSJUPSDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)14-19-11-12(9-8-10-22)13(20-14)25-7/h10-11H,8-9H2,1-7H3.
What are the key properties of tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164907999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).