tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate

C22H25N5O3 — CID 135542913

IUPACtert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNc2nc(-c3ccncc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)25-14-16-6-4-5-15(11-16)13-24-20-26-18(12-19(28)27-20)17-7-9-23-10-8-17/h4-12H,13-14H2,1-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyWTGFANPEGYBROU-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate (PubChem CID 135542913) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate
PubChem CID135542913
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nametert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNc2nc(-c3ccncc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)25-14-16-6-4-5-15(11-16)13-24-20-26-18(12-19(28)27-20)17-7-9-23-10-8-17/h4-12H,13-14H2,1-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyWTGFANPEGYBROU-UHFFFAOYSA-N
XLogP3.47
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

4-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one
CID 135484464
2-(2-methoxyethylamino)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136741034
2-[2-(4-methoxyphenyl)ethylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135406996
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
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tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate
CID 129045870
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
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tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate (CID 135542913) is tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CNc2nc(-c3ccncc3)cc(=O)[nH]2)c1.
What is the InChIKey of tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate?
The InChIKey is WTGFANPEGYBROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)25-14-16-6-4-5-15(11-16)13-24-20-26-18(12-19(28)27-20)17-7-9-23-10-8-17/h4-12H,13-14H2,1-3H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 135542913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).