tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate

C22H33N9O4 — CID 167951584

IUPACtert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCOCc1cc(=O)[nH]c(N2CCC(Nc3ncnc(N4CCC(NC(=O)OC(C)(C)C)C4)n3)C2)n1
InChIInChI=1S/C22H33N9O4/c1-22(2,3)35-21(33)27-15-6-7-30(11-15)19-24-13-23-18(29-19)25-14-5-8-31(10-14)20-26-16(12-34-4)9-17(32)28-20/h9,13-15H,5-8,10-12H2,1-4H3,(H,27,33)(H,26,28,32)(H,23,24,25,29)
InChIKeyUGLGVOBBFDPSDP-UHFFFAOYSA-N
MW487.57 g/mol
LogP0.90
Rot. Bonds7

About tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 167951584) has the molecular formula C22H33N9O4 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID167951584
Molecular FormulaC22H33N9O4
Molecular Weight487.57 g/mol
Exact Mass487.27
IUPAC Nametert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCOCc1cc(=O)[nH]c(N2CCC(Nc3ncnc(N4CCC(NC(=O)OC(C)(C)C)C4)n3)C2)n1
InChIInChI=1S/C22H33N9O4/c1-22(2,3)35-21(33)27-15-6-7-30(11-15)19-24-13-23-18(29-19)25-14-5-8-31(10-14)20-26-16(12-34-4)9-17(32)28-20/h9,13-15H,5-8,10-12H2,1-4H3,(H,27,33)(H,26,28,32)(H,23,24,25,29)
InChIKeyUGLGVOBBFDPSDP-UHFFFAOYSA-N
XLogP0.90
TPSA150.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate (CID 167951584) is tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate is COCc1cc(=O)[nH]c(N2CCC(Nc3ncnc(N4CCC(NC(=O)OC(C)(C)C)C4)n3)C2)n1.
What is the InChIKey of tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is UGLGVOBBFDPSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N9O4/c1-22(2,3)35-21(33)27-15-6-7-30(11-15)19-24-13-23-18(29-19)25-14-5-8-31(10-14)20-26-16(12-34-4)9-17(32)28-20/h9,13-15H,5-8,10-12H2,1-4H3,(H,27,33)(H,26,28,32)(H,23,24,25,29).
What are the key properties of tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 487.57 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 167951584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).