tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate

C21H29N5O3 — CID 154652494

IUPACtert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(-n3ccc(N)nc3=O)cc2)CC1
InChIInChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)23-16-8-11-25(12-9-16)14-15-4-6-17(7-5-15)26-13-10-18(22)24-19(26)27/h4-7,10,13,16H,8-9,11-12,14H2,1-3H3,(H,23,28)(H2,22,24,27)
InChIKeyOWNFWCOPYYXKDA-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.30
Rot. Bonds4

About tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 154652494) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
PubChem CID154652494
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nametert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(-n3ccc(N)nc3=O)cc2)CC1
InChIInChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)23-16-8-11-25(12-9-16)14-15-4-6-17(7-5-15)26-13-10-18(22)24-19(26)27/h4-7,10,13,16H,8-9,11-12,14H2,1-3H3,(H,23,28)(H2,22,24,27)
InChIKeyOWNFWCOPYYXKDA-UHFFFAOYSA-N
XLogP2.30
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
CID 154652547
tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
CID 154652290
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate
CID 86687860
tert-butyl N-[4-[2-[4-(4-amino-2-oxopyrimidin-1-yl)-2-fluorophenyl]ethyl]cyclohexyl]carbamate
CID 174065708
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate (CID 154652494) is tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-n3ccc(N)nc3=O)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is OWNFWCOPYYXKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)23-16-8-11-25(12-9-16)14-15-4-6-17(7-5-15)26-13-10-18(22)24-19(26)27/h4-7,10,13,16H,8-9,11-12,14H2,1-3H3,(H,23,28)(H2,22,24,27).
What are the key properties of tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 399.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 154652494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).