N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine

C18H26N6O2 — CID 98778544

IUPACN-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
SMILESCn1cncc1CN1CCOC[C@@]2(C[C@@H](CNc3ncccn3)CO2)C1
InChIInChI=1S/C18H26N6O2/c1-23-14-19-9-16(23)10-24-5-6-25-13-18(12-24)7-15(11-26-18)8-22-17-20-3-2-4-21-17/h2-4,9,14-15H,5-8,10-13H2,1H3,(H,20,21,22)/t15-,18+/m0/s1
InChIKeyFTBQGUBZZMAKGK-MAUKXSAKSA-N
MW358.45 g/mol
LogP0.93
Rot. Bonds5

About N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine

N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine (PubChem CID 98778544) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
PubChem CID98778544
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
SMILESCn1cncc1CN1CCOC[C@@]2(C[C@@H](CNc3ncccn3)CO2)C1
InChIInChI=1S/C18H26N6O2/c1-23-14-19-9-16(23)10-24-5-6-25-13-18(12-24)7-15(11-26-18)8-22-17-20-3-2-4-21-17/h2-4,9,14-15H,5-8,10-13H2,1H3,(H,20,21,22)/t15-,18+/m0/s1
InChIKeyFTBQGUBZZMAKGK-MAUKXSAKSA-N
XLogP0.93
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155835576
N-[[7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155836104
N-(oxolan-2-ylmethyl)-5-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)pyrimidin-2-amine
CID 56908527
N-[[(3S,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 97399672
N-[[(3R,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 97399673
N-[[(3S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 97399674
N-[[(3R,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 97399675
N-[[(3S,5S)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 97399684
N-[[(3R,5S)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 97399685
N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 97399686
N-[[(3R,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 97399687
(3S,5R)-N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486672

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine (CID 98778544) is N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine is Cn1cncc1CN1CCOC[C@@]2(C[C@@H](CNc3ncccn3)CO2)C1.
What is the InChIKey of N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is FTBQGUBZZMAKGK-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-23-14-19-9-16(23)10-24-5-6-25-13-18(12-24)7-15(11-26-18)8-22-17-20-3-2-4-21-17/h2-4,9,14-15H,5-8,10-13H2,1H3,(H,20,21,22)/t15-,18+/m0/s1.
What are the key properties of N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 358.45 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5R)-7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 98778544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).